NP-MRD: Showing NP-Card for Asperterpene G (NP0018679)

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Record Information

Version

2.0

Created at

2021-01-06 03:19:56 UTC

Updated at

2021-07-15 17:28:52 UTC

NP-MRD ID

NP0018679

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asperterpene G

Provided By

NPAtlas

Description

Methyl (1S,2S,5S,7S,10S,11S,16S,18S)-18-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,17-tetraoxo-4-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]Octadecane-5-carboxylate belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Asperterpene G is found in Aspergillus terreus. Based on a literature review very few articles have been published on methyl (1S,2S,5S,7S,10S,11S,16S,18S)-18-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,17-tetraoxo-4-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]Octadecane-5-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104373D          

 68 71  0  0  0  0            999 V2000
    1.6636    3.1255   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.9273   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    1.8751    0.0643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6183    0.4908    0.3479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0477    0.5074    0.7574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7664    1.6611    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    0.8094    2.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2652    0.1719    2.9391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4565    0.0177    2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    0.5117    2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -0.8004    0.8119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0492   -0.4122   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   -2.2290    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.8241    0.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3410   -1.5480   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -1.9302   -1.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -1.7566   -0.7961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6925   -2.2835   -2.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.3946   -0.7678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6197    0.1967   -2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -0.5630   -0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8358   -1.2667    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -1.7917    1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.4046    0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060   -0.3817   -0.0032 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864   -0.8819   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -0.0738    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    0.8173    0.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -0.7152    2.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -0.3557    3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    0.8143   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    1.8844    0.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.7429   -1.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4258    0.8398   -2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    3.2095   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    4.0324   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    2.4095    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    2.4949   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    0.1612    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    1.6545    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    1.7340   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    2.5897    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    0.3821    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    1.8860    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -0.8778    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    0.7111    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    0.3310   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.0437   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668   -1.2754   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -2.7926    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   -2.7693    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -2.1957    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.4593    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -2.4452   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496   -3.0338   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -0.1224   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -0.3035   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    1.2778   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -1.2163   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029   -1.4344   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -0.0352   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -1.6184   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1095   -0.9172    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574    0.7307    3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462   -0.4786    4.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    1.4143   -3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -0.1773   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    1.3969   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33  2  1  0  0  0  0
 19  4  1  0  0  0  0
 33 21  1  0  0  0  0
 14  5  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  1  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  1  0  0  0
 17 54  1  1  0  0  0
 18 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  6  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END

     RDKit          3D

 68 71  0  0  0  0  0  0  0  0999 V2000
    1.6636    3.1255   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.9273   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    1.8751    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    0.4908    0.3479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0477    0.5074    0.7574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7664    1.6611    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    0.8094    2.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.1719    2.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565    0.0177    2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    0.5117    2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -0.8004    0.8119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0492   -0.4122   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6925   -2.2835   -2.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2568   -0.5630   -0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8358   -1.2667    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -1.7917    1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.4046    0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060   -0.3817   -0.0032 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864   -0.8819   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -0.0738    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    0.8173    0.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1892   -0.3557    3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0699    1.8860    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
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  4  5  1  0
  5  6  1  6
  5  7  1  0
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  8  9  1  0
  9 10  2  0
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 11 12  1  6
 11 13  1  0
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 17 18  1  0
 17 19  1  0
 19 20  1  6
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 21 59  1  6
 26 60  1  0
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 26 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
M  END


  Mrv1652306242104373D          

 68 71  0  0  0  0            999 V2000
    1.6636    3.1255   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.9273   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    1.8751    0.0643 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0477    0.5074    0.7574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7664    1.6611    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    0.8094    2.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2652    0.1719    2.9391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4565    0.0177    2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    0.5117    2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -0.8004    0.8119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0492   -0.4122   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   -2.2290    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.8241    0.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3410   -1.5480   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -1.9302   -1.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -1.7566   -0.7961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6925   -2.2835   -2.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.3946   -0.7678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6197    0.1967   -2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -0.5630   -0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8358   -1.2667    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -1.7917    1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.4046    0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060   -0.3817   -0.0032 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864   -0.8819   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -0.0738    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    0.8173    0.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -0.7152    2.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -0.3557    3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    0.8143   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    1.8844    0.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.7429   -1.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4258    0.8398   -2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5104   -0.0437   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668   -1.2754   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -2.7926    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   -2.7693    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -2.1957    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.4593    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -2.4452   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496   -3.0338   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0135   -0.3035   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    1.2778   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -1.2163   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029   -1.4344   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -0.0352   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -1.6184   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1095   -0.9172    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574    0.7307    3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462   -0.4786    4.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    1.4143   -3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -0.1773   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    1.3969   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 24 25  1  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33  2  1  0  0  0  0
 19  4  1  0  0  0  0
 33 21  1  0  0  0  0
 14  5  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  1  0  0  0
  6 40  1  0  0  0  0
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  8 46  1  0  0  0  0
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 20 56  1  0  0  0  0
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 20 58  1  0  0  0  0
 21 59  1  6  0  0  0
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 26 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)[C@]2([H])C(C(=O)C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2([H])C([H])([H])C(=C([H])[H])[C@]3(C(=O)[C@](OC(=O)[C@@]3([H])[C@@]12C([H])([H])[H])(C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h13,16-18,29H,1,9-11H2,2-8H3/t13-,16+,17+,18+,23-,24+,25-,26-/m0/s1

> <INCHI_KEY>
VOCWMGRIYMFSCC-IVJJYCIESA-N

> <FORMULA>
C26H34O8

> <MOLECULAR_WEIGHT>
474.55

> <EXACT_MASS>
474.225368055

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.02369908264061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,2S,5S,7S,10S,11S,16S,18S)-18-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,17-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecane-5-carboxylate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
3.238482509666667

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.350494324682106

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.92492964515759

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7064284398599954

> <JCHEM_POLAR_SURFACE_AREA>
124.04000000000002

> <JCHEM_REFRACTIVITY>
119.80309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2S,5S,7S,10S,11S,16S,18S)-18-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,17-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 71  0  0  0  0  0  0  0  0999 V2000
    1.6636    3.1255   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.9273   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    1.8751    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    0.4908    0.3479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0477    0.5074    0.7574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7664    1.6611    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    0.8094    2.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.1719    2.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565    0.0177    2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    0.5117    2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -0.8004    0.8119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0492   -0.4122   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   -2.2290    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.8241    0.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3410   -1.5480   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -1.9302   -1.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -1.7566   -0.7961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6925   -2.2835   -2.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.3946   -0.7678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6197    0.1967   -2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -0.5630   -0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8358   -1.2667    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -1.7917    1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.4046    0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060   -0.3817   -0.0032 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864   -0.8819   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -0.0738    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    0.8173    0.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -0.7152    2.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -0.3557    3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    0.8143   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    1.8844    0.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.7429   -1.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4258    0.8398   -2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    3.2095   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    4.0324   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    2.4095    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0232    0.1612    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    1.6545    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    1.7340   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    2.5897    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    0.3821    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    1.8860    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -0.8778    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    0.7111    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    0.3310   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.0437   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668   -1.2754   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -2.7926    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   -2.7693    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -2.1957    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.4593    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -2.4452   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496   -3.0338   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -0.1224   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -0.3035   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    1.2778   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -1.2163   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029   -1.4344   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -0.0352   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -1.6184   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1095   -0.9172    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574    0.7307    3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462   -0.4786    4.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    1.4143   -3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -0.1773   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    1.3969   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  6
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 27 28  2  0
 27 29  1  0
 29 30  1  0
 25 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  6
 33  2  1  0
 19  4  1  0
 33 21  1  0
 14  5  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  1
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  1
 17 54  1  1
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  6
 26 60  1  0
 26 61  1  0
 26 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       1.664   3.126  -0.939  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.189   1.927  -0.634  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.116   1.875   0.064  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.618   0.491   0.348  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.048   0.507   0.757  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.766   1.661   0.113  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.099   0.809   2.268  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.265   0.172   2.939  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.457   0.018   2.048  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.515   0.512   2.314  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.199  -0.800   0.812  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.049  -0.412  -0.337  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.605  -2.229   1.216  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.734  -0.824   0.593  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.341  -1.548  -0.639  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.161  -1.930  -1.439  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.879  -1.757  -0.796  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.693  -2.284  -2.087  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.238  -0.395  -0.768  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.620   0.197  -2.137  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.257  -0.563  -0.798  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.836  -1.267   0.336  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.212  -1.792   1.310  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.215  -1.405   0.403  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.106  -0.382  -0.003  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.786  -0.882  -1.266  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.113  -0.074   1.030  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.968   0.817   0.799  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.177  -0.715   2.258  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.189  -0.356   3.208  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.265   0.814  -0.252  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.624   1.884   0.179  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.992   0.743  -1.014  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.426   0.840  -2.489  0.00  0.00           C+0
HETATM   35  H   UNK     0       2.610   3.209  -1.447  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.111   4.032  -0.683  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.015   2.410   1.032  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.805   2.495  -0.540  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.023   0.161   1.253  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.867   1.655   0.314  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.647   1.734  -0.965  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.429   2.590   0.667  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.161   0.382   2.711  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.070   1.886   2.463  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.005  -0.878   3.262  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.509   0.711   3.866  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.838   0.331  -0.016  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.510  -0.044  -1.237  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.667  -1.275  -0.729  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.764  -2.793   1.624  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.932  -2.769   0.291  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.499  -2.196   1.876  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.309  -1.459   1.434  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.572  -2.445  -0.018  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.050  -3.034  -2.084  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.675  -0.122  -2.386  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.014  -0.304  -2.890  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.620   1.278  -2.162  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.454  -1.216  -1.705  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.703  -1.434  -0.905  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.157  -0.035  -1.843  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.195  -1.618  -1.815  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.109  -0.917   2.964  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.457   0.731   3.086  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.846  -0.479   4.239  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.679   1.414  -3.074  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.608  -0.177  -2.893  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.381   1.397  -2.585  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4   37   38                                             
CONECT    4    3    5   19   39                                             
CONECT    5    4    6    7   14                                             
CONECT    6    5   40   41   42                                             
CONECT    7    5    8   43   44                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   14                                             
CONECT   12   11   47   48   49                                             
CONECT   13   11   50   51   52                                             
CONECT   14   11   15    5   53                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   54                                             
CONECT   18   17   55                                                       
CONECT   19   17   20   21    4                                             
CONECT   20   19   56   57   58                                             
CONECT   21   19   22   33   59                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27   31                                             
CONECT   26   25   60   61   62                                             
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   63   64   65                                             
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34    2   21                                             
CONECT   34   33   66   67   68                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   34                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

RDKit          3D

68 71  0  0  0  0  0  0  0  0999 V2000
    1.6636    3.1255   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.9273   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    1.8751    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    0.4908    0.3479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0477    0.5074    0.7574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7664    1.6611    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    0.8094    2.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.1719    2.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565    0.0177    2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    0.5117    2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -0.8004    0.8119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0492   -0.4122   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   -2.2290    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.8241    0.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3410   -1.5480   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -1.9302   -1.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -1.7566   -0.7961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6925   -2.2835   -2.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.3946   -0.7678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6197    0.1967   -2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -0.5630   -0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8358   -1.2667    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -1.7917    1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.4046    0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060   -0.3817   -0.0032 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864   -0.8819   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -0.0738    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    0.8173    0.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -0.7152    2.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -0.3557    3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    0.8143   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    1.8844    0.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.7429   -1.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4258    0.8398   -2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    3.2095   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    4.0324   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    2.4095    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    2.4949   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    0.1612    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    1.6545    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    1.7340   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    2.5897    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    0.3821    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    1.8860    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -0.8778    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    0.7111    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    0.3310   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.0437   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668   -1.2754   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -2.7926    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   -2.7693    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -2.1957    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.4593    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -2.4452   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496   -3.0338   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -0.1224   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -0.3035   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    1.2778   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -1.2163   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029   -1.4344   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -0.0352   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -1.6184   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1095   -0.9172    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574    0.7307    3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462   -0.4786    4.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    1.4143   -3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -0.1773   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    1.3969   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  6
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 27 28  2  0
 27 29  1  0
 29 30  1  0
 25 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  6
 33  2  1  0
 19  4  1  0
 33 21  1  0
 14  5  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  1
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  1
 17 54  1  1
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  6
 26 60  1  0
 26 61  1  0
 26 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (1S,2S,5S,7S,10S,11S,16S,18S)-18-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,17-tetraoxo-4-oxatetracyclo[8.8.0.0,.0,]octadecane-5-carboxylic acid	Generator

Chemical Formula

C₂₆H₃₄O₈

Average Mass

474.5500 Da

Monoisotopic Mass

474.22537 Da

IUPAC Name

methyl (1S,2S,5S,7S,10S,11S,16S,18S)-18-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,17-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecane-5-carboxylate

Traditional Name

methyl (1S,2S,5S,7S,10S,11S,16S,18S)-18-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,17-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecane-5-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]1(C)OC(=O)[C@H]2[C@@]3(C)[C@H](O)C(=O)[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3CC(=C)[C@@]2(C)C1=O

InChI Identifier

InChI=1S/C26H34O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h13,16-18,29H,1,9-11H2,2-8H3/t13-,16+,17+,18+,23-,24+,25-,26-/m0/s1

InChI Key

VOCWMGRIYMFSCC-IVJJYCIESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus terreus	NPAtlas	30207465

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

18-oxosteroid
Oxosteroid
17-oxosteroid
Naphthopyran
Naphthalene
Alpha-acyloxy ketone
Delta_valerolactone
Delta valerolactone
Pyran
Oxane
Dicarboxylic acid or derivatives
Methyl ester
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.43	ALOGPS
logP	3.24	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	124.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	119.8 m³·mol⁻¹	ChemAxon
Polarizability	49.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA022781

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

75590304

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590114

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Asperterpene G (NP0018679)

MOL for NP0018679 (Asperterpene G)

3D MOL for NP0018679 (Asperterpene G)

3D SDF for NP0018679 (Asperterpene G)

3D-SDF for NP0018679 (Asperterpene G)

PDB for NP0018679 (Asperterpene G)

3D PDB for NP0018679 (Asperterpene G)

SMILES for NP0018679 (Asperterpene G)

INCHI for NP0018679 (Asperterpene G)

Structure for NP0018679 (Asperterpene G)

3D Structure for NP0018679 (Asperterpene G)